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Compound Detail

CHEMBL388593

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Nc1ncnc2[nH]ncc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL388593
Phase Preclinical
Structure Type MOL
InChI Key LHCPRYRLDOSKHK-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

135.1
MW (Da)
-0.06
ALogP
4
HBA
2
HBD
80.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C5H5N5
MW 135.13
Aromatic Rings 2
Heavy Atoms 10
NP-Likeness -1.50

Activity Summary

IC50 6 meas. best 6.75
Ki 2 meas. best 4.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania infantum
CHEMBL612848
 IC50 6.75 6.75 180.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 6.24 6.24 570.0 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 5.04 5.04 9200.0 1
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 Ki 4.95 4.95 11312.0 1
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 4.58 4.58 26630.0 1
Xanthine dehydrogenase/oxidase
CHEMBL1929
 IC50 4.52 4.52 30260.0 1
Phosphatidylinositol 4-kinase, PI4K
CHEMBL2096619
 Ki 4.0 4.0 99900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania infantum IC50 = 180.0 nM 6.75 Antileishmanial activity against amastigote form of Leishmania infantum MHOM/MA(... 33784107
Trypanosoma cruzi IC50 = 570.0 nM 6.24 Antitrypanosomal activity against nifurtimox-sensitive Trypanosoma cruzi Tulahue... 33784107
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 9200.0 nM 5.04 Inhibition of rearranged during transfection kinase (unknown origin) 36622056
Leucine-rich repeat serine/threonine-protein kinase 2 Ki = 11312.0 nM 4.95 Binding affinity to human GST tagged truncated LRRK2 G2019S mutant incubated for... 34184879
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 26630.0 nM 4.58 Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using f... 34184879
Xanthine dehydrogenase/oxidase IC50 = 30260.0 nM 4.52 Inhibition of human xanthine oxidase 17379526
Phosphatidylinositol 4-kinase, PI4K Ki = 99900.0 nM 4.0 Binding affinity (Ki) against human phosphatidylinositol 4-kinase 2165159

Literature References

PubMed DOI Target Context # Activities
2165159 10.1021/jm00170a005 Phosphatidylinositol 4-kinase, PI4K 2
17379526 10.1016/j.bmc.2007.03.010 Xanthine dehydrogenase/oxidase 2
33784107 10.1021/acs.jmedchem.1c00135 ADMET 2
34184879 10.1021/acs.jmedchem.1c00720 Leucine-rich repeat serine/threonine-protein kinase 2 2
33784107 10.1021/acs.jmedchem.1c00135 Trypanosoma cruzi 1
33784107 10.1021/acs.jmedchem.1c00135 Unchecked 1
33784107 10.1021/acs.jmedchem.1c00135 Leishmania infantum 1
33784107 10.1021/acs.jmedchem.1c00135 Peritoneal macrophage 1
36622056 10.1021/acs.jmedchem.2c01827 Proto-oncogene tyrosine-protein kinase receptor Ret 1

Data from ChEMBL 36 via Core Engine